File size: 8,004 Bytes
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"archetype": {
"ID": "GS00038",
"name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH",
"glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpA",
"iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA",
"iupac_extended": "α-D-GlcpN2,6S2-(1→4)-α-L-IdopA2S-(1→4)-α-D-GlcpN2,6S2-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpNAc6S-(1→4)-D-GlcA",
"glytoucan": "G85907IW",
"wurcs": "WURCS=2.0/8,10,9/[u2122A][a2122h-1a_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-3-4-5-6-5-7-8-7/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1",
"glycoct": "RES\n1b:b-dglc-HEX-1:5|-1:a\n2b:a-dglc-HEX-1:5\n3b:a-lido-HEX-1:5|-1:a\n4b:a-dglc-HEX-1:5\n5s:n-sulfate\n6b:b-dglc-HEX-1:5|-1:a\n7b:a-dglc-HEX-1:5\n8s:n-acetyl\n9b:b-dglc-HEX-1:5|-1:a\n10b:a-dglc-HEX-1:5\n11b:a-lido-HEX-1:5\n12s:sulfate\n13b:a-dglc-HEX-1:5\n14s:sulfate\n15s:sulfate\n16s:sulfate\nLIN\n1:1o(4+1)2d\n2:2o(4+1)3d\n3:3o(4+1)4d\n4:4d(-1+1)5n\n5:4o(4+1)6d\n6:6o(4+1)7d\n7:7d(2+1)8n\n8:7o(4+1)9d\n9:9o(4+1)10d\n10:10o(4+1)11d\n11:11o(2+1)12n\n12:11o(4+1)13d\n13:13o(6+1)14n\n14:10o(6+1)15n\n15:2o(6+1)16n\n",
"smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@H]8O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]9O[C@@H](C(=O)O)[C@@H](O[C@H]%10O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]%10NS(=O)(=O)O)[C@H](O)[C@H]9OS(=O)(=O)O)[C@H](O)[C@H]8NS(=O)(=O)O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1C(=O)O",
"oxford": null,
"mass": 2347.23,
"motifs": [],
"termini": [
"GlcNS6S(a1-4)"
],
"components": {
"GlcA": 3,
"GlcNS6S": 2,
"IdoA2S": 1,
"GlcNAc": 1,
"GlcNS": 1,
"IdoA": 1,
"GlcNAc6S": 1
},
"composition": {
"HexA": 5,
"HexN": 3,
"HexNAc": 2,
"S": 7
},
"rot_bonds": 1,
"hbond_donor": 5,
"hbond_acceptor": 6,
"entropy": 14.330341218531428,
"clusters": {
"Cluster 0": 46.19,
"Cluster 1": 22.5,
"Cluster 2": 13.76,
"Cluster 3": 13.48,
"Cluster 4": 4.08
},
"coverage_clusters": {
"Cluster 0": 39.32,
"Cluster 1": 28.6733,
"Cluster 2": 11.0867,
"Cluster 3": 3.52,
"Cluster 4": 3.4667,
"Cluster 5": 2.36,
"Cluster 6": 2.34,
"Cluster 7": 1.7933,
"Cluster 8": 1.6233,
"Cluster 9": 1.4367,
"Cluster 10": 1.1,
"Cluster 11": 0.5633,
"Cluster 12": 0.53,
"Cluster 13": 0.44,
"Cluster 14": 0.3767,
"Cluster 15": 0.2967,
"Cluster 16": 0.17,
"Cluster 17": 0.16,
"Cluster 18": 0.12,
"Cluster 19": 0.0933,
"Cluster 20": 0.09,
"Cluster 21": 0.0833,
"Cluster 22": 0.08,
"Cluster 23": 0.07,
"Cluster 24": 0.05,
"Cluster 25": 0.03,
"Cluster 26": 0.03,
"Cluster 27": 0.0267,
"Cluster 28": 0.0267,
"Cluster 29": 0.0167,
"Cluster 30": 0.0167,
"Cluster 31": 0.0067,
"Cluster 32": 0.0033
},
"silhouette_scores": {
"2": 0.45570889025052475,
"3": 0.25682904576868615,
"4": 0.25859437278396086,
"5": 0.25452287710940974,
"6": 0.23659641330955336,
"7": 0.23885475731107905,
"8": 0.23359492296690237
},
"coverage_clusters_per_main": {
"0": [
21,
22,
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],
"1": [
7,
11,
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],
"2": [
1,
2,
3,
4,
5,
6,
8,
9,
10,
12,
14,
15,
16,
20,
24,
26,
28,
31,
32
],
"3": [
17,
18,
23,
25
],
"4": [
0,
13,
27
]
},
"pca_variance": {
"explained_variance_ratio": [
0.17822013547338628,
0.07018154476977394,
0.06602587399402841,
0.046955135046021265,
0.041462419618696775,
0.03462651860346469,
0.027450776356893525,
0.022765434939084356,
0.0201311243031326,
0.017843014421079707
],
"cumulative_variance": [
0.17822013547338628,
0.24840168024316023,
0.31442755423718866,
0.36138268928320993,
0.4028451089019067,
0.4374716275053714,
0.4649224038622649,
0.48768783880134925,
0.5078189631044818,
0.5256619775255615
],
"n_components": 10
},
"length": 1.5,
"package": "AMBER",
"forcefield": "GLYCAM_06j_GAG",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00038",
"name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH",
"glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAa1-OH",
"iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA(a1-",
"iupac_extended": "α-D-GlcpN2,6S2-(1→4)-α-L-IdopA2S-(1→4)-α-D-GlcpN2,6S2-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpNAc6S-(1→4)-α-D-GlcpA-(1→",
"glytoucan": null,
"wurcs": "WURCS=2.0/8,10,9/[a2122A-1a_1-5][a2122h-1a_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-3-4-5-6-5-7-8-7/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1"
},
"beta": {
"ID": "GS00038",
"name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH",
"glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH",
"iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA(b1-",
"iupac_extended": null,
"glytoucan": null,
"wurcs": null
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": [
"GAG"
]
}
} |